Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm
In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize crystalline structures composed of nitrogen (N6) cage-like molecules. We found stable molecular crystals and a rich phenomenology associated w...
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| Vydáno v: | Chemical physics letters Ročník 844; s. 141262 |
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| Hlavní autoři: | , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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Elsevier B.V
01.06.2024
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| ISSN: | 0009-2614 |
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| Abstract | In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize crystalline structures composed of nitrogen (N6) cage-like molecules. We found stable molecular crystals and a rich phenomenology associated with their behavior under pressure, including atomic rebonding and semiconductor-metal transitions. This investigation resides in the context of high-energy-density materials, since molecular species containing only nitrogen atoms tend to dissociate into N2 molecules, releasing large amounts of energy.
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•Nitrogen allotropes have potential as clean high energy-density materials.•Prediction of crystal structures is performed using evolutionary algorithms.•New N6molecular crystals were obtained and analyzed by computational techniques.•We predict stable structures which can undergo a semiconductor-metal transition. |
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| AbstractList | In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize crystalline structures composed of nitrogen (N6) cage-like molecules. We found stable molecular crystals and a rich phenomenology associated with their behavior under pressure, including atomic rebonding and semiconductor-metal transitions. This investigation resides in the context of high-energy-density materials, since molecular species containing only nitrogen atoms tend to dissociate into N2 molecules, releasing large amounts of energy.
[Display omitted]
•Nitrogen allotropes have potential as clean high energy-density materials.•Prediction of crystal structures is performed using evolutionary algorithms.•New N6molecular crystals were obtained and analyzed by computational techniques.•We predict stable structures which can undergo a semiconductor-metal transition. |
| ArticleNumber | 141262 |
| Author | D. Freitas, W. C. Mazzoni, M.S. S. Matos, M.J. R. L. Galvão, B. |
| Author_xml | – sequence: 1 givenname: W. surname: D. Freitas fullname: D. Freitas, W. organization: Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, Belo Horizonte, 30421-169, Minas Gerais, Brazil – sequence: 2 givenname: M.S. surname: C. Mazzoni fullname: C. Mazzoni, M.S. organization: Departamento de Física, Instituto de Ciências Exatas, Universidade Federal de Minas Gerais, Av. Antônio Carlos, 6627, Belo Horizonte, Minas Gerais, Brazil – sequence: 3 givenname: M.J. surname: S. Matos fullname: S. Matos, M.J. email: matheusmatos@ufop.edu.br organization: Departamento de Física, Instituto de Ciências Exatas e Biológicas, Universidade Federal de Ouro Preto, Campus Universitário Morro do Cruzeiro, Ouro Preto, 35400-000, Minas Gerais, Brazil – sequence: 4 givenname: B. surname: R. L. Galvão fullname: R. L. Galvão, B. email: brenogalvao@gmail.com organization: Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, Belo Horizonte, 30421-169, Minas Gerais, Brazil |
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| Title | Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm |
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